tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate

C36H54O3SSi2 — CID 134976311

About tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate

tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate (PubChem CID 134976311) has the molecular formula C36H54O3SSi2 and a molecular weight of 623.06 g/mol. Its IUPAC name is tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate.

Molecular Properties

• Compound Name: tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate
• PubChem CID: 134976311
• Molecular Formula: C36H54O3SSi2
• Molecular Weight: 623.06 g/mol
• Exact Mass: 622.33
• IUPAC Name: tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate
• SMILES: CC(C)[Si](OC(=O)C1C/C=C(\Sc2ccccc2)C(C)(O[Si](C)(C)C(C)(C)C)C#C/C=C\C#CCC1)(C(C)C)C(C)C
• InChI: InChI=1S/C36H54O3SSi2/c1-28(2)42(29(3)4,30(5)6)38-34(37)31-22-18-15-13-14-16-21-27-36(10,39-41(11,12)35(7,8)9)33(26-25-31)40-32-23-19-17-20-24-32/h14,16-17,19-20,23-24,26,28-31H,18,22,25H2,1-12H3/b16-14-,33-26-
• InChIKey: RBWHMEXFHXHADE-MWRDLBONSA-N
• XLogP: 10.52
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.06
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate?

The IUPAC name of tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate (CID 134976311) is tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate.

What is the SMILES notation for tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate?

The canonical SMILES for tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate is CC(C)[Si](OC(=O)C1C/C=C(\Sc2ccccc2)C(C)(O[Si](C)(C)C(C)(C)C)C#C/C=C\C#CCC1)(C(C)C)C(C)C.

What is the InChIKey of tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate?

The InChIKey is RBWHMEXFHXHADE-MWRDLBONSA-N. The full InChI is InChI=1S/C36H54O3SSi2/c1-28(2)42(29(3)4,30(5)6)38-34(37)31-22-18-15-13-14-16-21-27-36(10,39-41(11,12)35(7,8)9)33(26-25-31)40-32-23-19-17-20-24-32/h14,16-17,19-20,23-24,26,28-31H,18,22,25H2,1-12H3/b16-14-,33-26-.

What are the key properties of tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate?

tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate has a molecular weight of 623.06 g/mol, XLogP of 10.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tri(propan-2-yl)silyl (3Z,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylsulfanylcyclotrideca-3,8-dien-6,10-diyne-1-carboxylate is sourced from PubChem (CID 134976311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).